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Pr8SmH4

Alexandria ALEX

Alex-ID: agm097542379 · Space group: Pm (#6)

Basic Information

Formula
Pr8SmH4
Alex-ID
agm097542379
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
332.88
ų
Cell a
3.6834
Å
Cell b
10.2308
Å
Cell c
10.1967
Å
α angle
119.97
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8SmH4
Pr
8.00 · 61.5%
Sm
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-58.8429
eV
Raw total energy
-58.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_774_spg1

Decomposition

PrSm3H8 Pr3SmH8 Pr

Computed at

2025-06-15 23:17:05

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097542379).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097542379
data_agm097542379
_cell_length_a     3.68335
_cell_length_b     10.23084
_cell_length_c     10.19675
_cell_angle_alpha  119.96903
_cell_angle_beta   90.01192
_cell_angle_gamma  90.00311
_cell_volume       332.87585
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.88424 0.31952 0.33311 1.00000
  Pr2 Pr 0.38484 0.98102 0.65595 1.00000
  Pr3 Pr 0.38430 0.63175 0.32468 1.00000
  Pr4 Pr 0.38482 0.64614 0.98032 1.00000
  Pr5 Pr 0.88518 0.32540 0.98242 1.00000
  Pr6 Pr 0.38510 0.30622 0.64856 1.00000
  Pr7 Pr 0.88439 0.96495 0.32168 1.00000
  Pr8 Pr 0.88431 0.66665 0.66789 1.00000
  Sm1 Sm 0.38408 0.00151 0.01444 1.00000
  H1 H 0.88416 0.06683 0.15874 1.00000
  H2 H 0.88515 0.11978 0.60341 1.00000
  H3 H 0.88502 0.46167 0.83134 1.00000
  H4 H 0.38440 0.50855 0.47747 1.00000
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